GENERAL INFO
| Title: | picarbutrazox_E_CONF438_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401298 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.460197 |
| O1 | C15 | 1.324575 |
| O2 | N7 | 1.344997 |
| O2 | C20 | 1.427485 |
| O3 | C15 | 1.209704 |
| N4 | H40 | 1.011317 |
| N4 | C16 | 1.387890 |
| N4 | C15 | 1.365438 |
| N5 | C17 | 1.328135 |
| N5 | C16 | 1.326455 |
| N6 | C30 | 1.447011 |
| N6 | C22 | 1.341382 |
| N6 | N9 | 1.323117 |
| N7 | C18 | 1.275185 |
| N8 | N10 | 1.325161 |
| N8 | C22 | 1.314205 |
| N9 | N10 | 1.274657 |
| C11 | C14 | 1.522229 |
| C11 | C12 | 1.522494 |
| C11 | C13 | 1.522167 |
| C12 | H31 | 1.087726 |
| C12 | H32 | 1.090401 |
| C12 | H33 | 1.091249 |
| C13 | H36 | 1.091323 |
| C13 | H34 | 1.089804 |
| C13 | H35 | 1.091336 |
| C14 | H38 | 1.090342 |
| C14 | H37 | 1.090888 |
| C14 | H39 | 1.087488 |
| C16 | C21 | 1.397647 |
| C17 | C23 | 1.385936 |
| C17 | C20 | 1.502874 |
| C18 | C19 | 1.479369 |
| C18 | C22 | 1.459318 |
| C19 | C25 | 1.393077 |
| C19 | C26 | 1.392759 |
| C20 | H41 | 1.089310 |
| C20 | H42 | 1.092339 |
| C21 | H43 | 1.076783 |
| C21 | C24 | 1.381541 |
| C23 | H44 | 1.081078 |
| C23 | C24 | 1.387101 |
| C24 | H45 | 1.082285 |
| C25 | C27 | 1.386440 |
| C25 | H46 | 1.082412 |
| C26 | H47 | 1.082704 |
| C26 | C28 | 1.386484 |
| C27 | H48 | 1.082207 |
| C27 | C29 | 1.388448 |
| C28 | H49 | 1.082219 |
| C28 | C29 | 1.387956 |
| C29 | H50 | 1.082439 |
| C30 | H52 | 1.085442 |
| C30 | H51 | 1.086669 |
| C30 | H53 | 1.086077 |
Solvation input
| CPCM Dielectric | -0.04224723Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00014262 | Eh |
| Nuclear Repulsion | 2758.98824795 | Eh |
| Electronic Energy | -4143.98839058 | Eh |
| One Electron Energy | -7367.54761812 | Eh |
| Two Electron Energy | 3223.55922755 | Eh |
| Potential Energy | -2764.23324242 | Eh |
| Kinetic Energy | 1379.23309980 | Eh |
| Virial Ratio | 2.00418134 | |
| Dispersion correction | -0.024762538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.98534 | 34.85106 | -3.13427 |
| y | 13.97613 | -15.30261 | -1.32649 |
| z | -3.82535 | 3.12197 | -0.70339 |
| μ [Debye] | 8.83361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00014262 | Eh |
| Final Single Point Energy | -1385.02490516 | |
| CPCM Dielectric | -0.04224723 | Eh |
| Nuclear Repulsion | 2758.98824795 | Eh |
| Dispersion correction | -0.024762538 | Eh |
Report data
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